GENERAL INFO

Title: 000076899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -624.421429766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0005 0.0003 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0436 -105.0445 -97.3821 0.0076 0.1436 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -624.421430810 Eh
Zero-point correction 0.375380 Eh
Thermal correction to Energy 0.393825 Eh
Thermal correction to Enthalpy 0.394769 Eh
Thermal correction to Gibbs Free Energy 0.330243 Eh
Sum of electronic and zero-point Energies -624.046051 Eh
Sum of electronic and thermal Energies -624.027606 Eh
Sum of electronic and thermal Enthalpies -624.026662 Eh
Sum of electronic and thermal Free Energies -624.091188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0005 -0.0003 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0449 -105.0441 -97.3812 0.0014 -0.1537 0.0568

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